1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C31H24F4N2O2 — CID 58095952

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C31H24F4N2O2/c1-19-5-11-25(26(32)14-19)21-15-22(28-18-30(39-37-28)27-4-2-3-13-36-27)17-23(16-21)29(38)12-8-20-6-9-24(10-7-20)31(33,34)35/h2-7,9-11,13-17,30H,8,12,18H2,1H3
InChIKeyMTOAOGDVTAXAFB-UHFFFAOYSA-N
MW532.54 g/mol
LogP7.90
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 58095952) has the molecular formula C31H24F4N2O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID58095952
Molecular FormulaC31H24F4N2O2
Molecular Weight532.54 g/mol
Exact Mass532.18
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C31H24F4N2O2/c1-19-5-11-25(26(32)14-19)21-15-22(28-18-30(39-37-28)27-4-2-3-13-36-27)17-23(16-21)29(38)12-8-20-6-9-24(10-7-20)31(33,34)35/h2-7,9-11,13-17,30H,8,12,18H2,1H3
InChIKeyMTOAOGDVTAXAFB-UHFFFAOYSA-N
XLogP7.90
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
phenyl(2-pyridinyl)methanone O-1-naphthoyloxime
CID 5507230
phenyl(4-pyridinyl)methanone O-(3-methylbenzoyl)oxime
CID 5337792
(3-methylphenyl)({[(E)-phenyl(pyridin-3-yl)methylidene]amino}oxy)methanone
CID 9606053
[2-(o-Tolyl)pyridine]-[haloperidol]
CID 132472649
1-Naphthalenecarboxylic acid [[phenyl(2-pyridinyl)methylidene]amino] ester
CID 1341620
2-fluoro-N-[(2-fluorophenyl)methyl]-N-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 78605292
methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate
CID 20624279
Cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333327
Cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333359
5-[[2,3-Bis(2-fluorophenyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333361
5-[[2,3-Bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333368

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 58095952) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is Cc1ccc(-c2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is MTOAOGDVTAXAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O2/c1-19-5-11-25(26(32)14-19)21-15-22(28-18-30(39-37-28)27-4-2-3-13-36-27)17-23(16-21)29(38)12-8-20-6-9-24(10-7-20)31(33,34)35/h2-7,9-11,13-17,30H,8,12,18H2,1H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 532.54 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 58095952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).